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Showing NP-Card for (6Z,8E)-6,8,10-Undecatrien-3-one (NP0086291)

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Record Information
Version2.0
Created at2022-04-29 06:36:58 UTC
Updated at2022-04-29 06:36:59 UTC
NP-MRD IDNP0086291
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6Z,8E)-6,8,10-Undecatrien-3-one
Description6,8,10-Undecatrien-3-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. (6Z,8E)-6,8,10-Undecatrien-3-one is found in Citrus junos and Ferula galbaniflua . Based on a literature review very few articles have been published on 6,8,10-undecatrien-3-one.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)


  Mrv1652304292208362D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
Download

3D MOL for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    5.0494    1.5570    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.3394    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.0019    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.2135    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -1.5431    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.8077   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.7920   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -0.9441   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    0.0497   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    0.8229   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.0934   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    1.2083   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    0.7302    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060    2.5579    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.1657    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -0.8307    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.6282    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.3742    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.8622   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -1.0090   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.2339   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.8274    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.9906   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.2638    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727   -0.8412   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.4565   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    0.8441   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    2.0865   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 11 24  1  0
 11 25  1  0
  8 22  1  0
  8 23  1  0
  7 20  1  0
  7 21  1  0
  6 19  1  0
  5 18  1  0
  4 17  1  0
  3 16  1  0
  2 15  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)


  Mrv1652304292208362D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)CCC=CC=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-3-5-6-7-8-9-10-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3

> <INCHI_KEY>
AJRVUFGWENEBHO-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.248

> <EXACT_MASS>
164.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.409719525042526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undeca-6,8,10-trien-3-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.1469321926666662

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.347586053021185

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.33190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undeca-6,8,10-trien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)

Download
PDB for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)
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SMILES for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)
CCC(=O)CCC=CC=CC=C
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INCHI for NP0086291 ((6Z,8E)-6,8,10-Undecatrien-3-one)
InChI=1S/C11H16O/c1-3-5-6-7-8-9-10-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16O
Average Mass164.2480 Da
Monoisotopic Mass164.12012 Da
IUPAC Nameundeca-6,8,10-trien-3-one
Traditional Nameundeca-6,8,10-trien-3-one
CAS Registry NumberNot Available
SMILES
CCC(=O)CCC=CC=CC=C
InChI Identifier
InChI=1S/C11H16O/c1-3-5-6-7-8-9-10-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3
InChI KeyAJRVUFGWENEBHO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus junosPlant
Ferula galbanifluaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.05ALOGPS
logP3.15ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.33 m³·mol⁻¹ChemAxon
Polarizability20.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00056474  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72269293  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available